USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 187 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 10:sc= -1.85 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= -0.807 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.28 K(o=-12,f=-16!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -6.43! C(o=-13!,f=-12!) USER MOD Set 2.1: A 13 HIS : no HD1:sc= -3.91! C(o=-3.8!,f=-4.2!) USER MOD Set 2.2: A 25 ASN : amide:sc= 0.113 X(o=-3.8,f=-4.2) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0162 USER MOD Single : A 27 GLN : amide:sc= -0.337 K(o=-0.34,f=-3.6!) USER MOD Single : A 32 GLN : amide:sc= -0.178 K(o=-0.18,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.883 -8.817 -0.523 1.00 0.00 N ATOM 125 CA PRO A 12 -2.363 -8.448 -1.858 1.00 0.00 C ATOM 126 C PRO A 12 -2.323 -6.941 -2.091 1.00 0.00 C ATOM 127 O PRO A 12 -2.777 -6.451 -3.126 1.00 0.00 O ATOM 128 CB PRO A 12 -3.808 -8.952 -1.868 1.00 0.00 C ATOM 129 CG PRO A 12 -4.212 -8.973 -0.435 1.00 0.00 C ATOM 130 CD PRO A 12 -2.969 -9.310 0.342 1.00 0.00 C ATOM 0 HA PRO A 12 -1.743 -8.875 -2.647 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.453 -8.294 -2.451 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.878 -9.944 -2.314 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.614 -8.007 -0.129 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.993 -9.713 -0.261 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.960 -8.822 1.317 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.885 -10.382 0.521 1.00 0.00 H new ATOM 138 N HIS A 13 -1.777 -6.211 -1.124 1.00 0.00 N ATOM 139 CA HIS A 13 -1.677 -4.760 -1.226 1.00 0.00 C ATOM 140 C HIS A 13 -0.443 -4.247 -0.488 1.00 0.00 C ATOM 141 O HIS A 13 -0.421 -4.195 0.741 1.00 0.00 O ATOM 142 CB HIS A 13 -2.935 -4.100 -0.660 1.00 0.00 C ATOM 143 CG HIS A 13 -4.188 -4.477 -1.388 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.477 -4.042 -2.664 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.230 -5.254 -1.012 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.643 -4.535 -3.041 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.121 -5.274 -2.056 1.00 0.00 N ATOM 0 H HIS A 13 -1.397 -6.600 -0.261 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.582 -4.500 -2.280 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.038 -4.374 0.390 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.815 -3.017 -0.697 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.340 -5.764 -0.066 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.124 -4.363 -3.993 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -7.008 -5.778 -2.069 1.00 0.00 H new ATOM 155 N GLU A 14 0.581 -3.871 -1.248 1.00 0.00 N ATOM 156 CA GLU A 14 1.818 -3.364 -0.665 1.00 0.00 C ATOM 157 C GLU A 14 1.974 -1.870 -0.934 1.00 0.00 C ATOM 158 O GLU A 14 1.513 -1.360 -1.956 1.00 0.00 O ATOM 159 CB GLU A 14 3.021 -4.123 -1.228 1.00 0.00 C ATOM 160 CG GLU A 14 4.189 -4.216 -0.261 1.00 0.00 C ATOM 161 CD GLU A 14 5.177 -5.301 -0.642 1.00 0.00 C ATOM 162 OE1 GLU A 14 4.767 -6.478 -0.720 1.00 0.00 O ATOM 163 OE2 GLU A 14 6.362 -4.973 -0.862 1.00 0.00 O ATOM 0 H GLU A 14 0.579 -3.908 -2.267 1.00 0.00 H new ATOM 0 HA GLU A 14 1.772 -3.518 0.413 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.708 -5.130 -1.504 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.355 -3.631 -2.142 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.705 -3.256 -0.227 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.810 -4.411 0.742 1.00 0.00 H new ATOM 170 N CYS A 15 2.626 -1.174 -0.010 1.00 0.00 N ATOM 171 CA CYS A 15 2.843 0.262 -0.144 1.00 0.00 C ATOM 172 C CYS A 15 4.199 0.549 -0.784 1.00 0.00 C ATOM 173 O CYS A 15 5.245 0.280 -0.193 1.00 0.00 O ATOM 174 CB CYS A 15 2.758 0.942 1.224 1.00 0.00 C ATOM 175 SG CYS A 15 2.608 2.756 1.144 1.00 0.00 S ATOM 0 H CYS A 15 3.014 -1.581 0.841 1.00 0.00 H new ATOM 0 HA CYS A 15 2.063 0.664 -0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.901 0.541 1.765 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.647 0.687 1.801 1.00 0.00 H new ATOM 0 HG CYS A 15 2.391 3.120 -0.085 1.00 0.00 H new ATOM 180 N ARG A 16 4.171 1.098 -1.994 1.00 0.00 N ATOM 181 CA ARG A 16 5.397 1.421 -2.714 1.00 0.00 C ATOM 182 C ARG A 16 6.097 2.622 -2.084 1.00 0.00 C ATOM 183 O ARG A 16 7.277 2.866 -2.335 1.00 0.00 O ATOM 184 CB ARG A 16 5.088 1.711 -4.184 1.00 0.00 C ATOM 185 CG ARG A 16 6.330 1.866 -5.048 1.00 0.00 C ATOM 186 CD ARG A 16 6.730 3.326 -5.191 1.00 0.00 C ATOM 187 NE ARG A 16 7.390 3.590 -6.466 1.00 0.00 N ATOM 188 CZ ARG A 16 8.687 3.396 -6.677 1.00 0.00 C ATOM 189 NH1 ARG A 16 9.459 2.938 -5.701 1.00 0.00 N ATOM 190 NH2 ARG A 16 9.214 3.660 -7.866 1.00 0.00 N ATOM 0 H ARG A 16 3.313 1.328 -2.496 1.00 0.00 H new ATOM 0 HA ARG A 16 6.063 0.560 -2.652 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.476 0.903 -4.584 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.494 2.623 -4.249 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.153 1.303 -4.608 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.144 1.440 -6.034 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.844 3.955 -5.104 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.397 3.601 -4.374 1.00 0.00 H new ATOM 0 HE ARG A 16 6.824 3.943 -7.238 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.057 2.734 -4.786 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.455 2.790 -5.865 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.623 4.012 -8.619 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.210 3.511 -8.027 1.00 0.00 H new ATOM 204 N GLU A 17 5.361 3.368 -1.266 1.00 0.00 N ATOM 205 CA GLU A 17 5.912 4.543 -0.602 1.00 0.00 C ATOM 206 C GLU A 17 6.944 4.142 0.447 1.00 0.00 C ATOM 207 O GLU A 17 8.069 4.643 0.452 1.00 0.00 O ATOM 208 CB GLU A 17 4.793 5.357 0.052 1.00 0.00 C ATOM 209 CG GLU A 17 3.773 5.895 -0.937 1.00 0.00 C ATOM 210 CD GLU A 17 4.256 7.141 -1.653 1.00 0.00 C ATOM 211 OE1 GLU A 17 4.663 8.101 -0.966 1.00 0.00 O ATOM 212 OE2 GLU A 17 4.225 7.156 -2.902 1.00 0.00 O ATOM 0 H GLU A 17 4.383 3.180 -1.048 1.00 0.00 H new ATOM 0 HA GLU A 17 6.406 5.157 -1.355 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.282 4.733 0.785 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.234 6.192 0.597 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.544 5.124 -1.672 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.845 6.120 -0.411 1.00 0.00 H new ATOM 219 N CYS A 18 6.554 3.234 1.336 1.00 0.00 N ATOM 220 CA CYS A 18 7.444 2.764 2.391 1.00 0.00 C ATOM 221 C CYS A 18 7.723 1.271 2.243 1.00 0.00 C ATOM 222 O CYS A 18 8.850 0.818 2.435 1.00 0.00 O ATOM 223 CB CYS A 18 6.832 3.046 3.765 1.00 0.00 C ATOM 224 SG CYS A 18 5.230 2.227 4.048 1.00 0.00 S ATOM 0 H CYS A 18 5.627 2.809 1.347 1.00 0.00 H new ATOM 0 HA CYS A 18 8.388 3.302 2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.533 2.725 4.536 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.703 4.122 3.879 1.00 0.00 H new ATOM 0 HG CYS A 18 4.454 2.425 3.024 1.00 0.00 H new ATOM 229 N GLY A 19 6.686 0.512 1.900 1.00 0.00 N ATOM 230 CA GLY A 19 6.840 -0.921 1.732 1.00 0.00 C ATOM 231 C GLY A 19 5.910 -1.713 2.630 1.00 0.00 C ATOM 232 O GLY A 19 6.053 -2.928 2.766 1.00 0.00 O ATOM 0 H GLY A 19 5.743 0.864 1.736 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.648 -1.185 0.692 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.872 -1.200 1.946 1.00 0.00 H new ATOM 236 N LYS A 20 4.956 -1.024 3.246 1.00 0.00 N ATOM 237 CA LYS A 20 3.999 -1.669 4.136 1.00 0.00 C ATOM 238 C LYS A 20 3.142 -2.677 3.376 1.00 0.00 C ATOM 239 O LYS A 20 3.218 -2.771 2.151 1.00 0.00 O ATOM 240 CB LYS A 20 3.103 -0.622 4.801 1.00 0.00 C ATOM 241 CG LYS A 20 3.641 -0.116 6.129 1.00 0.00 C ATOM 242 CD LYS A 20 2.519 0.323 7.055 1.00 0.00 C ATOM 243 CE LYS A 20 1.877 -0.865 7.755 1.00 0.00 C ATOM 244 NZ LYS A 20 1.118 -0.451 8.967 1.00 0.00 N ATOM 0 H LYS A 20 4.825 -0.018 3.145 1.00 0.00 H new ATOM 0 HA LYS A 20 4.559 -2.201 4.905 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.980 0.222 4.123 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.113 -1.051 4.959 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.224 -0.902 6.609 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.317 0.721 5.953 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.910 1.017 7.799 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.763 0.861 6.483 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.207 -1.375 7.063 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.649 -1.581 8.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.696 -1.289 9.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.762 0.013 9.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.365 0.213 8.695 1.00 0.00 H new ATOM 258 N SER A 21 2.327 -3.427 4.110 1.00 0.00 N ATOM 259 CA SER A 21 1.458 -4.429 3.505 1.00 0.00 C ATOM 260 C SER A 21 0.120 -4.501 4.236 1.00 0.00 C ATOM 261 O SER A 21 0.071 -4.511 5.466 1.00 0.00 O ATOM 262 CB SER A 21 2.135 -5.801 3.523 1.00 0.00 C ATOM 263 OG SER A 21 2.245 -6.298 4.846 1.00 0.00 O ATOM 0 H SER A 21 2.250 -3.360 5.125 1.00 0.00 H new ATOM 0 HA SER A 21 1.273 -4.136 2.471 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.562 -6.501 2.915 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.126 -5.727 3.075 1.00 0.00 H new ATOM 0 HG SER A 21 2.679 -7.176 4.830 1.00 0.00 H new ATOM 269 N PHE A 22 -0.964 -4.549 3.469 1.00 0.00 N ATOM 270 CA PHE A 22 -2.303 -4.618 4.041 1.00 0.00 C ATOM 271 C PHE A 22 -3.131 -5.703 3.359 1.00 0.00 C ATOM 272 O PHE A 22 -3.268 -5.718 2.136 1.00 0.00 O ATOM 273 CB PHE A 22 -3.007 -3.266 3.911 1.00 0.00 C ATOM 274 CG PHE A 22 -2.183 -2.111 4.404 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.145 -1.606 3.637 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.446 -1.531 5.635 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.385 -0.544 4.089 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.689 -0.468 6.091 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.658 0.026 5.317 1.00 0.00 C ATOM 0 H PHE A 22 -0.941 -4.541 2.449 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.207 -4.869 5.097 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.264 -3.098 2.865 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.943 -3.298 4.468 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.928 -2.047 2.676 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.251 -1.914 6.245 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.422 -0.160 3.482 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.904 -0.024 7.052 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.066 0.857 5.671 1.00 0.00 H new ATOM 289 N SER A 23 -3.682 -6.611 4.159 1.00 0.00 N ATOM 290 CA SER A 23 -4.493 -7.702 3.633 1.00 0.00 C ATOM 291 C SER A 23 -5.663 -7.165 2.816 1.00 0.00 C ATOM 292 O SER A 23 -6.195 -7.853 1.944 1.00 0.00 O ATOM 293 CB SER A 23 -5.013 -8.576 4.776 1.00 0.00 C ATOM 294 OG SER A 23 -5.819 -9.633 4.284 1.00 0.00 O ATOM 0 H SER A 23 -3.581 -6.612 5.174 1.00 0.00 H new ATOM 0 HA SER A 23 -3.864 -8.307 2.980 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.172 -8.986 5.336 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.591 -7.966 5.470 1.00 0.00 H new ATOM 0 HG SER A 23 -6.138 -10.178 5.034 1.00 0.00 H new ATOM 300 N PHE A 24 -6.060 -5.929 3.104 1.00 0.00 N ATOM 301 CA PHE A 24 -7.168 -5.298 2.397 1.00 0.00 C ATOM 302 C PHE A 24 -6.717 -4.005 1.722 1.00 0.00 C ATOM 303 O PHE A 24 -5.845 -3.300 2.229 1.00 0.00 O ATOM 304 CB PHE A 24 -8.318 -5.007 3.364 1.00 0.00 C ATOM 305 CG PHE A 24 -9.157 -6.213 3.676 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.607 -7.307 4.324 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.496 -6.252 3.323 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.378 -8.418 4.612 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.272 -7.360 3.608 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.712 -8.444 4.255 1.00 0.00 C ATOM 0 H PHE A 24 -5.631 -5.345 3.822 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.515 -5.987 1.627 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -7.910 -4.608 4.293 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.954 -4.232 2.937 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.565 -7.292 4.607 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.939 -5.406 2.819 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.937 -9.265 5.116 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.314 -7.378 3.325 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.316 -9.310 4.481 1.00 0.00 H new ATOM 320 N ASN A 25 -7.317 -3.703 0.576 1.00 0.00 N ATOM 321 CA ASN A 25 -6.977 -2.496 -0.170 1.00 0.00 C ATOM 322 C ASN A 25 -7.345 -1.245 0.623 1.00 0.00 C ATOM 323 O ASN A 25 -6.481 -0.438 0.964 1.00 0.00 O ATOM 324 CB ASN A 25 -7.695 -2.487 -1.521 1.00 0.00 C ATOM 325 CG ASN A 25 -7.309 -1.294 -2.373 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.159 -0.491 -2.757 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.021 -1.172 -2.672 1.00 0.00 N ATOM 0 H ASN A 25 -8.041 -4.277 0.143 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.900 -2.494 -0.339 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.461 -3.405 -2.060 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.773 -2.479 -1.357 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.702 -0.389 -3.242 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.351 -1.862 -2.332 1.00 0.00 H new ATOM 334 N SER A 26 -8.634 -1.092 0.912 1.00 0.00 N ATOM 335 CA SER A 26 -9.117 0.061 1.661 1.00 0.00 C ATOM 336 C SER A 26 -8.091 0.503 2.700 1.00 0.00 C ATOM 337 O SER A 26 -7.897 1.697 2.927 1.00 0.00 O ATOM 338 CB SER A 26 -10.444 -0.269 2.347 1.00 0.00 C ATOM 339 OG SER A 26 -11.346 -0.883 1.443 1.00 0.00 O ATOM 0 H SER A 26 -9.362 -1.752 0.638 1.00 0.00 H new ATOM 0 HA SER A 26 -9.273 0.880 0.958 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.265 -0.932 3.193 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.888 0.643 2.745 1.00 0.00 H new ATOM 0 HG SER A 26 -12.186 -1.086 1.906 1.00 0.00 H new ATOM 345 N GLN A 27 -7.437 -0.469 3.328 1.00 0.00 N ATOM 346 CA GLN A 27 -6.432 -0.181 4.344 1.00 0.00 C ATOM 347 C GLN A 27 -5.237 0.547 3.736 1.00 0.00 C ATOM 348 O GLN A 27 -4.941 1.686 4.099 1.00 0.00 O ATOM 349 CB GLN A 27 -5.968 -1.476 5.014 1.00 0.00 C ATOM 350 CG GLN A 27 -7.095 -2.261 5.664 1.00 0.00 C ATOM 351 CD GLN A 27 -6.589 -3.323 6.621 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.846 -4.513 6.438 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.865 -2.897 7.650 1.00 0.00 N ATOM 0 H GLN A 27 -7.585 -1.463 3.151 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.885 0.466 5.095 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.480 -2.106 4.270 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.220 -1.237 5.770 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.748 -1.574 6.202 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.698 -2.733 4.889 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.676 -1.901 7.763 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.498 -3.566 8.327 1.00 0.00 H new ATOM 362 N LEU A 28 -4.554 -0.117 2.810 1.00 0.00 N ATOM 363 CA LEU A 28 -3.391 0.467 2.151 1.00 0.00 C ATOM 364 C LEU A 28 -3.694 1.880 1.663 1.00 0.00 C ATOM 365 O LEU A 28 -2.800 2.722 1.578 1.00 0.00 O ATOM 366 CB LEU A 28 -2.953 -0.409 0.976 1.00 0.00 C ATOM 367 CG LEU A 28 -1.888 0.188 0.055 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.640 0.549 0.846 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.548 -0.783 -1.066 1.00 0.00 C ATOM 0 H LEU A 28 -4.786 -1.060 2.499 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.580 0.520 2.878 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.575 -1.352 1.372 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.832 -0.645 0.377 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.288 1.099 -0.389 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.107 0.972 0.174 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.894 1.280 1.613 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.237 -0.347 1.318 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.789 -0.342 -1.712 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.167 -1.711 -0.640 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.444 -0.992 -1.650 1.00 0.00 H new ATOM 381 N ILE A 29 -4.959 2.132 1.345 1.00 0.00 N ATOM 382 CA ILE A 29 -5.380 3.443 0.869 1.00 0.00 C ATOM 383 C ILE A 29 -5.390 4.463 2.002 1.00 0.00 C ATOM 384 O ILE A 29 -4.977 5.609 1.825 1.00 0.00 O ATOM 385 CB ILE A 29 -6.781 3.388 0.231 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.886 2.192 -0.718 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.079 4.684 -0.507 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.458 2.505 -2.135 1.00 0.00 C ATOM 0 H ILE A 29 -5.710 1.445 1.409 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.657 3.750 0.113 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.520 3.266 1.023 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.272 1.378 -0.333 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.916 1.836 -0.729 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.072 4.629 -0.952 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.041 5.518 0.193 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.338 4.835 -1.292 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.559 1.612 -2.751 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.088 3.297 -2.539 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.418 2.832 -2.137 1.00 0.00 H new ATOM 400 N VAL A 30 -5.864 4.037 3.169 1.00 0.00 N ATOM 401 CA VAL A 30 -5.925 4.912 4.334 1.00 0.00 C ATOM 402 C VAL A 30 -4.530 5.206 4.875 1.00 0.00 C ATOM 403 O VAL A 30 -4.303 6.236 5.511 1.00 0.00 O ATOM 404 CB VAL A 30 -6.779 4.293 5.457 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.749 5.173 6.697 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.207 4.076 4.981 1.00 0.00 C ATOM 0 H VAL A 30 -6.211 3.092 3.333 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.388 5.843 4.006 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.356 3.323 5.719 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.358 4.720 7.480 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.722 5.272 7.048 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.146 6.158 6.453 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.796 3.638 5.787 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.643 5.032 4.691 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.207 3.402 4.124 1.00 0.00 H new ATOM 416 N HIS A 31 -3.597 4.294 4.618 1.00 0.00 N ATOM 417 CA HIS A 31 -2.223 4.456 5.078 1.00 0.00 C ATOM 418 C HIS A 31 -1.448 5.392 4.155 1.00 0.00 C ATOM 419 O HIS A 31 -0.790 6.325 4.614 1.00 0.00 O ATOM 420 CB HIS A 31 -1.524 3.098 5.150 1.00 0.00 C ATOM 421 CG HIS A 31 -0.029 3.192 5.130 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.716 3.562 6.230 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.860 2.959 4.136 1.00 0.00 C ATOM 424 CE1 HIS A 31 1.999 3.555 5.912 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.113 3.192 4.647 1.00 0.00 N ATOM 0 H HIS A 31 -3.768 3.436 4.094 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.249 4.896 6.075 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.835 2.586 6.060 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.853 2.485 4.311 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.627 2.648 3.128 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.815 3.804 6.574 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.989 3.100 4.133 1.00 0.00 H new ATOM 433 N GLN A 32 -1.530 5.134 2.854 1.00 0.00 N ATOM 434 CA GLN A 32 -0.835 5.954 1.868 1.00 0.00 C ATOM 435 C GLN A 32 -1.134 7.434 2.082 1.00 0.00 C ATOM 436 O GLN A 32 -0.343 8.298 1.703 1.00 0.00 O ATOM 437 CB GLN A 32 -1.239 5.539 0.453 1.00 0.00 C ATOM 438 CG GLN A 32 -0.552 4.271 -0.029 1.00 0.00 C ATOM 439 CD GLN A 32 -0.424 4.215 -1.539 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.405 5.247 -2.211 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.335 3.006 -2.081 1.00 0.00 N ATOM 0 H GLN A 32 -2.070 4.365 2.458 1.00 0.00 H new ATOM 0 HA GLN A 32 0.236 5.797 1.993 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.319 5.392 0.421 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.007 6.352 -0.235 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.440 4.207 0.419 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.114 3.404 0.317 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.355 2.178 -1.486 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.247 2.906 -3.092 1.00 0.00 H new ATOM 450 N ARG A 33 -2.281 7.719 2.690 1.00 0.00 N ATOM 451 CA ARG A 33 -2.686 9.095 2.953 1.00 0.00 C ATOM 452 C ARG A 33 -1.685 9.790 3.872 1.00 0.00 C ATOM 453 O ARG A 33 -1.764 10.999 4.089 1.00 0.00 O ATOM 454 CB ARG A 33 -4.080 9.128 3.582 1.00 0.00 C ATOM 455 CG ARG A 33 -5.076 8.203 2.903 1.00 0.00 C ATOM 456 CD ARG A 33 -6.505 8.690 3.088 1.00 0.00 C ATOM 457 NE ARG A 33 -6.702 10.028 2.537 1.00 0.00 N ATOM 458 CZ ARG A 33 -7.897 10.553 2.292 1.00 0.00 C ATOM 459 NH1 ARG A 33 -8.996 9.857 2.547 1.00 0.00 N ATOM 460 NH2 ARG A 33 -7.995 11.778 1.790 1.00 0.00 N ATOM 0 H ARG A 33 -2.946 7.015 3.010 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.711 9.628 2.002 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.001 8.854 4.634 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.462 10.148 3.546 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.847 8.138 1.839 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.977 7.197 3.312 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.191 7.994 2.605 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.752 8.695 4.150 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.877 10.590 2.329 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.925 8.915 2.933 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.912 10.263 2.358 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.152 12.317 1.592 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.913 12.180 1.602 1.00 0.00 H new ATOM 474 N ILE A 34 -0.746 9.017 4.407 1.00 0.00 N ATOM 475 CA ILE A 34 0.270 9.559 5.301 1.00 0.00 C ATOM 476 C ILE A 34 1.466 10.089 4.517 1.00 0.00 C ATOM 477 O ILE A 34 2.162 11.000 4.967 1.00 0.00 O ATOM 478 CB ILE A 34 0.758 8.499 6.306 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.753 7.548 5.636 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.421 7.725 6.875 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.309 6.498 6.571 1.00 0.00 C ATOM 0 H ILE A 34 -0.668 8.014 4.237 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.195 10.379 5.848 1.00 0.00 H new ATOM 0 HB ILE A 34 1.265 9.006 7.127 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.262 7.053 4.798 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.578 8.129 5.224 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.059 6.980 7.583 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.096 8.413 7.385 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.954 7.227 6.065 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.007 5.860 6.028 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.829 6.984 7.396 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.493 5.891 6.963 1.00 0.00 H new ATOM 493 N HIS A 35 1.698 9.514 3.342 1.00 0.00 N ATOM 494 CA HIS A 35 2.809 9.930 2.493 1.00 0.00 C ATOM 495 C HIS A 35 2.470 11.218 1.748 1.00 0.00 C ATOM 496 O HIS A 35 3.291 12.132 1.660 1.00 0.00 O ATOM 497 CB HIS A 35 3.158 8.826 1.495 1.00 0.00 C ATOM 498 CG HIS A 35 3.732 7.600 2.135 1.00 0.00 C ATOM 499 ND1 HIS A 35 3.233 6.347 2.255 1.00 0.00 N flip ATOM 500 CD2 HIS A 35 4.966 7.579 2.750 1.00 0.00 C flip ATOM 501 CE1 HIS A 35 4.165 5.600 2.932 1.00 0.00 C flip ATOM 502 NE2 HIS A 35 5.202 6.367 3.219 1.00 0.00 N flip ATOM 0 H HIS A 35 1.132 8.759 2.956 1.00 0.00 H new ATOM 0 HA HIS A 35 3.672 10.117 3.132 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.260 8.551 0.942 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.872 9.216 0.770 1.00 0.00 H new ATOM 0 HD1 HIS A 35 2.332 6.019 1.907 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.635 8.422 2.835 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.067 4.555 3.188 1.00 0.00 H new